MMsINC Database Search


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MMsINC code: MMs02727605

Type: Neutral
Formula: C₂₅H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccc1C

InChI:

InChI=1/C25H21ClN2O/c1-16-6-2-3-7-19(16)25(29)28-15-14-21-20-8-4-5-9-22(20)27-23(21)24(28)17-10-12-18(26)13-11-17/h2-13,24,27H,14-15H2,1H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.872 kcal/mol

Physical Properties
Molecular Weight: 400.909 g/mol	logS: -6.79572	SlogP: 6.01309	Reactive groups: 0

Topological Properties
Globularity: 0.118288	Sterimol/B1: 3.02794	Sterimol/B2: 5.22315	Sterimol/B3: 6.53707
Sterimol/B4: 7.2479	Sterimol/L: 16.052

Surface and Volume Properties
Accessible surface: 643.525	Positive charged surface: 332.202	Negative charged surface: 306.325	Volume: 381.5
Hydrophobic surface: 600.523	Hydrophilic surface: 43.002

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.