MMsINC Database Search


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MMsINC code: MMs02389564

Type: Neutral
Formula: C₂₄H₂₇ClN₂

SMILES:

Clc1ccccc1C(c1cc(C)c(NCC)cc1)c1ccc(NCC)cc1

InChI:

InChI=1/C24H27ClN2/c1-4-26-20-13-10-18(11-14-20)24(21-8-6-7-9-22(21)25)19-12-15-23(27-5-2)17(3)16-19/h6-16,24,26-27H,4-5H2,1-3H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.954 kcal/mol

Physical Properties
Molecular Weight: 378.947 g/mol	logS: -5.97237	SlogP: 6.69222	Reactive groups: 0

Topological Properties
Globularity: 0.0883788	Sterimol/B1: 2.72034	Sterimol/B2: 3.58002	Sterimol/B3: 5.52244
Sterimol/B4: 9.89046	Sterimol/L: 18.5712

Surface and Volume Properties
Accessible surface: 674.34	Positive charged surface: 422.527	Negative charged surface: 251.814	Volume: 390.625
Hydrophobic surface: 595.691	Hydrophilic surface: 78.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.