MMsINC Database Search


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MMsINC code: MMs00926849

Type: Tautomer
Formula: C₂₂H₂₈ClN₃

SMILES:

Clc1ccc(cc1)CN1CCC(N2CCN(CC2)c2ccccc2)CC1

InChI:

InChI=1/C22H28ClN3/c23-20-8-6-19(7-9-20)18-24-12-10-22(11-13-24)26-16-14-25(15-17-26)21-4-2-1-3-5-21/h1-9,22H,10-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.063 kcal/mol

Physical Properties
Molecular Weight: 369.94 g/mol	logS: -4.31148	SlogP: 4.393	Reactive groups: 0

Topological Properties
Globularity: 0.0475364	Sterimol/B1: 3.5062	Sterimol/B2: 4.20566	Sterimol/B3: 4.39322
Sterimol/B4: 5.51469	Sterimol/L: 20.1885

Surface and Volume Properties
Accessible surface: 656.077	Positive charged surface: 425.177	Negative charged surface: 230.9	Volume: 370.75
Hydrophobic surface: 634.914	Hydrophilic surface: 21.163

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00926848
CHEMDIV-ZINC04109104