MMsINC Database Search


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MMsINC code: MMs03494389

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCC(=O)N)c2cc1

InChI:

InChI=1/C18H18ClN3O2/c1-24-12-5-7-15-14(10-12)18(21-8-2-3-17(20)23)13-6-4-11(19)9-16(13)22-15/h4-7,9-10H,2-3,8H2,1H3,(H2,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.911 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.76348	SlogP: 3.7274	Reactive groups: 0

Topological Properties
Globularity: 0.0544539	Sterimol/B1: 2.53411	Sterimol/B2: 2.96648	Sterimol/B3: 3.16385
Sterimol/B4: 12.9619	Sterimol/L: 14.5226

Surface and Volume Properties
Accessible surface: 591.745	Positive charged surface: 359.905	Negative charged surface: 221.851	Volume: 314.75
Hydrophobic surface: 427.706	Hydrophilic surface: 164.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.