MMsINC Database Search


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MMsINC code: MMs03964514

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2[nH]c3c(c2)cc(OC)cc3)ccc1

InChI:

InChI=1/C20H20ClN3O2/c1-26-17-5-6-18-14(11-17)12-19(22-18)20(25)24-9-7-23(8-10-24)16-4-2-3-15(21)13-16/h2-6,11-13,22H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.808 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -4.5231	SlogP: 3.7923	Reactive groups: 0

Topological Properties
Globularity: 0.0516605	Sterimol/B1: 3.64304	Sterimol/B2: 3.75121	Sterimol/B3: 4.34534
Sterimol/B4: 6.73032	Sterimol/L: 19.4665

Surface and Volume Properties
Accessible surface: 626.548	Positive charged surface: 374.016	Negative charged surface: 246.659	Volume: 341.875
Hydrophobic surface: 553.909	Hydrophilic surface: 72.639

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.