MMsINC Database Search


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MMsINC code: MMs03764624

Type: Ionized
Formula: C₁₆H₂₁ClN₃O+

SMILES:

Clc1cc2c3N(CC[NH+](CC=C(C)C)C2C)C(=O)Nc3c1

InChI:

InChI=1/C16H20ClN3O/c1-10(2)4-5-19-6-7-20-15-13(11(19)3)8-12(17)9-14(15)18-16(20)21/h4,8-9,11H,5-7H2,1-3H3,(H,18,21)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6959 kcal/mol

Physical Properties
Molecular Weight: 306.817 g/mol	logS: -3.71499	SlogP: 2.7131	Reactive groups: 0

Topological Properties
Globularity: 0.101549	Sterimol/B1: 2.27409	Sterimol/B2: 2.3689	Sterimol/B3: 5.00059
Sterimol/B4: 7.92124	Sterimol/L: 15.3038

Surface and Volume Properties
Accessible surface: 536.778	Positive charged surface: 334.645	Negative charged surface: 202.133	Volume: 298
Hydrophobic surface: 414.27	Hydrophilic surface: 122.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03764623
PUBCHEM-ZINC06490980