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NCID-ZINC05046376

MMsINC code: MMs02431852

Type: Ionized
Formula: C₂₄H₃₀N₃O₂+

SMILES:

O=C1NC(N(C)C12CC[NH+](CC2)CCCC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H29N3O2/c1-26-22(20-11-6-3-7-12-20)25-23(29)24(26)14-17-27(18-15-24)16-8-13-21(28)19-9-4-2-5-10-19/h2-7,9-12,22H,8,13-18H2,1H3,(H,25,29)/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3251 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -4.06729	SlogP: 1.9229	Reactive groups: 0

Topological Properties
Globularity: 0.0481078	Sterimol/B1: 2.02167	Sterimol/B2: 3.98847	Sterimol/B3: 4.91276
Sterimol/B4: 7.82302	Sterimol/L: 20.7945

Surface and Volume Properties
Accessible surface: 696.867	Positive charged surface: 474.145	Negative charged surface: 222.723	Volume: 403.375
Hydrophobic surface: 589.881	Hydrophilic surface: 106.986

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

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:

MMs02431851
NCID-ZINC05046376