MMsINC Database Search


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MMsINC code: MMs01177479

Type: Neutral
Formula: C₁₅H₂₁ClN₃O₃+

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)C[NH2+]CCOC)c1C

InChI:

InChI=1/C15H20ClN3O3/c1-11-12(16)4-3-5-13(11)19-10-18(9-15(19)21)14(20)8-17-6-7-22-2/h3-5,17H,6-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4059 kcal/mol

Physical Properties
Molecular Weight: 326.804 g/mol	logS: -2.18185	SlogP: -0.00908	Reactive groups: 0

Topological Properties
Globularity: 0.0515886	Sterimol/B1: 2.41015	Sterimol/B2: 2.95233	Sterimol/B3: 4.6065
Sterimol/B4: 6.39019	Sterimol/L: 18.7195

Surface and Volume Properties
Accessible surface: 586.461	Positive charged surface: 406.647	Negative charged surface: 179.814	Volume: 306.625
Hydrophobic surface: 478.254	Hydrophilic surface: 108.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01177480
COMGENEX-ZINC06670481