MMsINC Database Search


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MMsINC code: MMs00432740

Type: Ionized
Formula: C₁₄H₂₁N₂O₃+

SMILES:

OC(Cc1cc([N+](=O)[O-])ccc1)C[NH+]1CCCCC1

InChI:

InChI=1/C14H20N2O3/c17-14(11-15-7-2-1-3-8-15)10-12-5-4-6-13(9-12)16(18)19/h4-6,9,14,17H,1-3,7-8,10-11H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8019 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -2.63525	SlogP: 0.56697	Reactive groups: 0

Topological Properties
Globularity: 0.088612	Sterimol/B1: 2.51242	Sterimol/B2: 3.50981	Sterimol/B3: 3.91787
Sterimol/B4: 6.39304	Sterimol/L: 15.6095

Surface and Volume Properties
Accessible surface: 510.478	Positive charged surface: 336.353	Negative charged surface: 174.125	Volume: 263.625
Hydrophobic surface: 384.375	Hydrophilic surface: 126.103

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

search links for this molecule:

Parent related molecule:

MMs00432739
ASINEX-ZINC05003269