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MMsINC code: MMs01709260

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.024 kcal/mol

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

Topological Properties
Globularity: 0.0489708	Sterimol/B1: 3.21874	Sterimol/B2: 3.26474	Sterimol/B3: 4.02247
Sterimol/B4: 7.10035	Sterimol/L: 21.4758

Surface and Volume Properties
Accessible surface: 697.1	Positive charged surface: 397.959	Negative charged surface: 299.141	Volume: 384.875
Hydrophobic surface: 635.804	Hydrophilic surface: 61.296

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

MMs01709261
ENAMINE-ZINC06881065