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MMsINC code: MMs01709258

Type: Neutral
Formula: C₂₁H₂₅Cl₂N₃O

SMILES:

Clc1ccc(cc1)C(NC(=O)CN1CCN(CC1)Cc1ccc(Cl)cc1)C

InChI:

InChI=1/C21H25Cl2N3O/c1-16(18-4-8-20(23)9-5-18)24-21(27)15-26-12-10-25(11-13-26)14-17-2-6-19(22)7-3-17/h2-9,16H,10-15H2,1H3,(H,24,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.061 kcal/mol

Physical Properties
Molecular Weight: 406.357 g/mol	logS: -5.03932	SlogP: 4.3503	Reactive groups: 0

Topological Properties
Globularity: 0.0682674	Sterimol/B1: 2.13732	Sterimol/B2: 4.18594	Sterimol/B3: 6.33861
Sterimol/B4: 7.0813	Sterimol/L: 19.9578

Surface and Volume Properties
Accessible surface: 700.295	Positive charged surface: 404.697	Negative charged surface: 295.598	Volume: 387
Hydrophobic surface: 641.765	Hydrophilic surface: 58.53

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01709259
ENAMINE-ZINC06881064