MMsINC Database Search


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MMsINC code: MMs01201985

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₃

SMILES:

Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)CCC(=O)N1CCOCC1

InChI:

InChI=1/C21H24ClN3O3/c22-17-5-3-16(4-6-17)21-18-2-1-9-23(18)10-11-25(21)20(27)8-7-19(26)24-12-14-28-15-13-24/h1-6,9,21H,7-8,10-15H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4927 kcal/mol

Physical Properties
Molecular Weight: 401.894 g/mol	logS: -2.6881	SlogP: 3.074	Reactive groups: 0

Topological Properties
Globularity: 0.0885503	Sterimol/B1: 2.52672	Sterimol/B2: 3.04646	Sterimol/B3: 5.4586
Sterimol/B4: 9.31403	Sterimol/L: 17.005

Surface and Volume Properties
Accessible surface: 661.368	Positive charged surface: 428.66	Negative charged surface: 232.708	Volume: 375.5
Hydrophobic surface: 569.657	Hydrophilic surface: 91.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.