MMsINC Database Search


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MMsINC code: MMs01286771

Type: Neutral
Formula: C₁₅H₂₁Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)C(NC(=O)N)CC(C)C

InChI:

InChI=1/C15H21Cl2N3O2/c1-9(2)7-13(20-15(18)22)14(21)19-6-5-10-3-4-11(16)8-12(10)17/h3-4,8-9,13H,5-7H2,1-2H3,(H,19,21)(H3,18,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1775 kcal/mol

Physical Properties
Molecular Weight: 346.258 g/mol	logS: -4.74026	SlogP: 2.73507	Reactive groups: 0

Topological Properties
Globularity: 0.0857464	Sterimol/B1: 2.40784	Sterimol/B2: 3.167	Sterimol/B3: 4.90023
Sterimol/B4: 7.28953	Sterimol/L: 17.4978

Surface and Volume Properties
Accessible surface: 598.174	Positive charged surface: 329.93	Negative charged surface: 268.244	Volume: 315.125
Hydrophobic surface: 415.439	Hydrophilic surface: 182.735

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.