MMsINC Database Search


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MMsINC code: MMs03955602

Type: Neutral
Formula: C₁₇H₂₁ClN₄O₂

SMILES:

Clc1cc(ccc1)-c1n(C)c(nc1)NC(=O)CCC(=O)NCCC

InChI:

InChI=1/C17H21ClN4O2/c1-3-9-19-15(23)7-8-16(24)21-17-20-11-14(22(17)2)12-5-4-6-13(18)10-12/h4-6,10-11H,3,7-9H2,1-2H3,(H,19,23)(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6124 kcal/mol

Physical Properties
Molecular Weight: 348.834 g/mol	logS: -4.2818	SlogP: 3.3446	Reactive groups: 0

Topological Properties
Globularity: 0.00765571	Sterimol/B1: 2.53787	Sterimol/B2: 2.58306	Sterimol/B3: 3.86022
Sterimol/B4: 4.76401	Sterimol/L: 22.3157

Surface and Volume Properties
Accessible surface: 644.303	Positive charged surface: 421.364	Negative charged surface: 222.939	Volume: 330.5
Hydrophobic surface: 501.767	Hydrophilic surface: 142.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.