MMsINC Database Search


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MMsINC code: MMs01030855

Type: Neutral
Formula: C₂₅H₂₃ClN₂O₂

SMILES:

Clc1ccccc1Cn1c2c(cccc2)c(CNCCc2ccccc2)c1C(O)=O

InChI:

InChI=1/C25H23ClN2O2/c26-22-12-6-4-10-19(22)17-28-23-13-7-5-11-20(23)21(24(28)25(29)30)16-27-15-14-18-8-2-1-3-9-18/h1-13,27H,14-17H2,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3685 kcal/mol

Physical Properties
Molecular Weight: 418.924 g/mol	logS: -5.76317	SlogP: 5.90627	Reactive groups: 0

Topological Properties
Globularity: 0.0445052	Sterimol/B1: 3.14797	Sterimol/B2: 4.22314	Sterimol/B3: 4.44255
Sterimol/B4: 7.00799	Sterimol/L: 19.8467

Surface and Volume Properties
Accessible surface: 695.842	Positive charged surface: 382.795	Negative charged surface: 307.924	Volume: 403.625
Hydrophobic surface: 602.101	Hydrophilic surface: 93.741

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

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Ions/Tautomers related molecules: no related molecules available.