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CHEMDIV-ZINC04760827

MMsINC code: MMs00948335

Type: Ionized
Formula: C₂₄H₃₁N₄O₂+

SMILES:

O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C24H30N4O2/c1-4-28(5-2)16-10-15-25-24(29)20-17-26-23(19-12-7-6-11-18(19)20)27-21-13-8-9-14-22(21)30-3/h6-9,11-14,17H,4-5,10,15-16H2,1-3H3,(H,25,29)(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0817 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.538 g/mol	logS: -4.8624	SlogP: 3.0316	Reactive groups: 0

Topological Properties
Globularity: 0.0374122	Sterimol/B1: 2.583	Sterimol/B2: 5.19702	Sterimol/B3: 5.85279
Sterimol/B4: 6.82631	Sterimol/L: 20.6677

Surface and Volume Properties
Accessible surface: 762.323	Positive charged surface: 546.307	Negative charged surface: 205.37	Volume: 425
Hydrophobic surface: 641.189	Hydrophilic surface: 121.134

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

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:

MMs00948334
CHEMDIV-ZINC04760827