MMsINC Database Search


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MMsINC code: MMs03101504

Type: Neutral
Formula: C₂₇H₂₅ClN₄O

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C27H25ClN4O/c1-20-11-13-22(14-12-20)32-26(19-24(29-32)21-7-3-2-4-8-21)27(33)31-17-15-30(16-18-31)25-10-6-5-9-23(25)28/h2-14,19H,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.125 kcal/mol

Physical Properties
Molecular Weight: 456.977 g/mol	logS: -7.20583	SlogP: 5.46352	Reactive groups: 0

Topological Properties
Globularity: 0.102489	Sterimol/B1: 2.15415	Sterimol/B2: 3.94083	Sterimol/B3: 4.92238
Sterimol/B4: 13.9803	Sterimol/L: 16.5961

Surface and Volume Properties
Accessible surface: 755.224	Positive charged surface: 427.039	Negative charged surface: 328.186	Volume: 437.625
Hydrophobic surface: 708.895	Hydrophilic surface: 46.329

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.