MMsINC Database Search


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MMsINC code: MMs03410541

Type: Neutral
Formula: C₂₄H₂₄ClN₃O

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(Nc3ccc(N(CC)CC)cc3)c2cc1

InChI:

InChI=1/C24H24ClN3O/c1-4-28(5-2)18-9-7-17(8-10-18)26-24-20-12-6-16(25)14-23(20)27-22-13-11-19(29-3)15-21(22)24/h6-15H,4-5H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.909 kcal/mol

Physical Properties
Molecular Weight: 405.929 g/mol	logS: -6.80692	SlogP: 6.6398	Reactive groups: 0

Topological Properties
Globularity: 0.132486	Sterimol/B1: 2.55071	Sterimol/B2: 6.63588	Sterimol/B3: 6.65387
Sterimol/B4: 9.05496	Sterimol/L: 14.5501

Surface and Volume Properties
Accessible surface: 688.342	Positive charged surface: 423.932	Negative charged surface: 259.009	Volume: 396.25
Hydrophobic surface: 577.395	Hydrophilic surface: 110.947

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

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

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Ions/Tautomers related molecules: no related molecules available.