MMsINC Database Search


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MMsINC code: MMs01173849

Type: Neutral
Formula: C₁₆H₁₈ClN₃O

SMILES:

Clc1ccc(NC(=O)N(CCCN)c2ccccc2)cc1

InChI:

InChI=1/C16H18ClN3O/c17-13-7-9-14(10-8-13)19-16(21)20(12-4-11-18)15-5-2-1-3-6-15/h1-3,5-10H,4,11-12,18H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3074 kcal/mol

Physical Properties
Molecular Weight: 303.793 g/mol	logS: -3.77348	SlogP: 3.7273	Reactive groups: 0

Topological Properties
Globularity: 0.113603	Sterimol/B1: 2.20691	Sterimol/B2: 3.55913	Sterimol/B3: 3.84549
Sterimol/B4: 9.5435	Sterimol/L: 15.2946

Surface and Volume Properties
Accessible surface: 562.906	Positive charged surface: 321.731	Negative charged surface: 241.174	Volume: 293
Hydrophobic surface: 470.798	Hydrophilic surface: 92.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01173850
COMGENEX-ZINC05095595