MMsINC Database Search


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MMsINC code: MMs02296009

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O=C(N(CCN1CCCC1)C)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H21N3O3/c1-16(10-11-17-8-2-3-9-17)15(19)12-13-4-6-14(7-5-13)18(20)21/h4-7H,2-3,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0115 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -2.72699	SlogP: 1.69147	Reactive groups: 0

Topological Properties
Globularity: 0.0793905	Sterimol/B1: 2.12718	Sterimol/B2: 3.50747	Sterimol/B3: 3.51709
Sterimol/B4: 8.07509	Sterimol/L: 16.5895

Surface and Volume Properties
Accessible surface: 556.479	Positive charged surface: 378.303	Negative charged surface: 178.176	Volume: 287.5
Hydrophobic surface: 451.738	Hydrophilic surface: 104.741

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02296010
NCID-ZINC01657941