MMsINC Database Search


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MMsINC code: MMs02816561

Type: Ionized
Formula: C₂₄H₂₈ClN₄O+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCN2CCc3c(n(c4c3cccc4)C)C2=O)ccc1

InChI:

InChI=1/C24H27ClN4O/c1-26-22-8-3-2-7-20(22)21-9-10-29(24(30)23(21)26)16-13-27-11-14-28(15-12-27)19-6-4-5-18(25)17-19/h2-8,17H,9-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.639 kcal/mol

Physical Properties
Molecular Weight: 423.968 g/mol	logS: -4.4241	SlogP: 2.59427	Reactive groups: 0

Topological Properties
Globularity: 0.0361963	Sterimol/B1: 2.04098	Sterimol/B2: 3.4752	Sterimol/B3: 3.73965
Sterimol/B4: 7.20075	Sterimol/L: 22.3069

Surface and Volume Properties
Accessible surface: 712.964	Positive charged surface: 477.448	Negative charged surface: 230.239	Volume: 418
Hydrophobic surface: 653.738	Hydrophilic surface: 59.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02816560
PUBCHEM-ZINC01623023