MMsINC Database Search


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MMsINC code: MMs02049492

Type: Neutral
Formula: C₁₇H₂₁ClN₄O₃

SMILES:

Clc1ccc(N2CC(NC(=O)N3CCN(CC3)C(=O)C)CC2=O)cc1

InChI:

InChI=1/C17H21ClN4O3/c1-12(23)20-6-8-21(9-7-20)17(25)19-14-10-16(24)22(11-14)15-4-2-13(18)3-5-15/h2-5,14H,6-11H2,1H3,(H,19,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1956 kcal/mol

Physical Properties
Molecular Weight: 364.833 g/mol	logS: -2.37661	SlogP: 1.319	Reactive groups: 0

Topological Properties
Globularity: 0.0400281	Sterimol/B1: 2.38847	Sterimol/B2: 2.41075	Sterimol/B3: 4.45639
Sterimol/B4: 6.46152	Sterimol/L: 19.6275

Surface and Volume Properties
Accessible surface: 608.401	Positive charged surface: 374.616	Negative charged surface: 233.785	Volume: 330.25
Hydrophobic surface: 498.545	Hydrophilic surface: 109.856

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: no related molecules available.