MMsINC Database Search


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MMsINC code: MMs00516730

Type: Neutral
Formula: C₂₁H₂₀ClN₃O

SMILES:

Clc1cc2nccc(N3CCN(CC3)C(=O)c3ccc(cc3)C)c2cc1

InChI:

InChI=1/C21H20ClN3O/c1-15-2-4-16(5-3-15)21(26)25-12-10-24(11-13-25)20-8-9-23-19-14-17(22)6-7-18(19)20/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.496 kcal/mol

Physical Properties
Molecular Weight: 365.864 g/mol	logS: -5.09236	SlogP: 4.15902	Reactive groups: 0

Topological Properties
Globularity: 0.0993633	Sterimol/B1: 3.10773	Sterimol/B2: 3.37344	Sterimol/B3: 5.40263
Sterimol/B4: 5.56986	Sterimol/L: 18.6326

Surface and Volume Properties
Accessible surface: 610.498	Positive charged surface: 361.955	Negative charged surface: 244.862	Volume: 345.5
Hydrophobic surface: 546.172	Hydrophilic surface: 64.326

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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Ions/Tautomers related molecules: no related molecules available.