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IFLAB-ZINC04330976

MMsINC code: MMs02042599

Type: Ionized
Formula: C₂₄H₃₃N₄O₃+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C(=O)NC(C)c1ccccc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C24H32N4O3/c1-18(19-7-5-4-6-8-19)26-24(30)23(29)25-17-22(28-13-15-31-16-14-28)20-9-11-21(12-10-20)27(2)3/h4-12,18,22H,13-17H2,1-3H3,(H,25,29)(H,26,30)/p+1/t18-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.532 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.553 g/mol	logS: -3.89108	SlogP: 0.8934	Reactive groups: 0

Topological Properties
Globularity: 0.0713364	Sterimol/B1: 2.12626	Sterimol/B2: 2.94289	Sterimol/B3: 5.95944
Sterimol/B4: 7.39843	Sterimol/L: 21.1349

Surface and Volume Properties
Accessible surface: 752.839	Positive charged surface: 571.744	Negative charged surface: 181.096	Volume: 436.125
Hydrophobic surface: 643.451	Hydrophilic surface: 109.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02042598
IFLAB-ZINC04330976