MMsINC Database Search


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MMsINC code: MMs01862884

Type: Neutral
Formula: C₂₀H₂₇ClN₂

SMILES:

Clc1ccc(cc1)C(Cc1ccccc1)CCNCCN(C)C

InChI:

InChI=1/C20H27ClN2/c1-23(2)15-14-22-13-12-19(16-17-6-4-3-5-7-17)18-8-10-20(21)11-9-18/h3-11,19,22H,12-16H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2183 kcal/mol

Physical Properties
Molecular Weight: 330.903 g/mol	logS: -4.03818	SlogP: 4.20757	Reactive groups: 0

Topological Properties
Globularity: 0.0655535	Sterimol/B1: 3.52173	Sterimol/B2: 3.6866	Sterimol/B3: 3.82624
Sterimol/B4: 8.04719	Sterimol/L: 18.2058

Surface and Volume Properties
Accessible surface: 631.589	Positive charged surface: 436.091	Negative charged surface: 195.498	Volume: 349.125
Hydrophobic surface: 609.779	Hydrophilic surface: 21.81

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

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Ions/Tautomers related molecules

MMs01862885
IBS-ZINC02434136