MMsINC Database Search


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MMsINC code: MMs00270904

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₂

SMILES:

Clc1cc(N)ccc1N1CCN(CC1)C(=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C20H24ClN3O2/c1-2-13-26-17-6-3-15(4-7-17)20(25)24-11-9-23(10-12-24)19-8-5-16(22)14-18(19)21/h3-8,14H,2,9-13,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.137 kcal/mol

Physical Properties
Molecular Weight: 373.884 g/mol	logS: -4.33014	SlogP: 3.6734	Reactive groups: 0

Topological Properties
Globularity: 0.0681184	Sterimol/B1: 2.2604	Sterimol/B2: 4.39206	Sterimol/B3: 4.81974
Sterimol/B4: 7.95565	Sterimol/L: 19.2513

Surface and Volume Properties
Accessible surface: 659.412	Positive charged surface: 428.866	Negative charged surface: 230.545	Volume: 358.25
Hydrophobic surface: 523.892	Hydrophilic surface: 135.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.