MMsINC Database Search


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MMsINC code: MMs01038811

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1n(cc2N(C)C(=O)N(C)C(=O)c12)CCC

InChI:

InChI=1/C17H18ClN3O2/c1-4-9-21-10-13-14(16(22)20(3)17(23)19(13)2)15(21)11-5-7-12(18)8-6-11/h5-8,10H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6867 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -3.7216	SlogP: 4.1267	Reactive groups: 0

Topological Properties
Globularity: 0.0880196	Sterimol/B1: 2.45347	Sterimol/B2: 2.47085	Sterimol/B3: 4.31092
Sterimol/B4: 9.18382	Sterimol/L: 13.1955

Surface and Volume Properties
Accessible surface: 553.65	Positive charged surface: 360.12	Negative charged surface: 193.53	Volume: 308.125
Hydrophobic surface: 457.842	Hydrophilic surface: 95.808

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.