MMsINC Database Search


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MMsINC code: MMs03674114

Type: Ionized
Formula: C₁₄H₂₁N₂O₃+

SMILES:

OC(Cc1ccc([N+](=O)[O-])cc1)C[NH+]1CCCCC1

InChI:

InChI=1/C14H20N2O3/c17-14(11-15-8-2-1-3-9-15)10-12-4-6-13(7-5-12)16(18)19/h4-7,14,17H,1-3,8-11H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0201 kcal/mol

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

Topological Properties
Globularity: 0.0918445	Sterimol/B1: 2.38466	Sterimol/B2: 3.23445	Sterimol/B3: 4.14821
Sterimol/B4: 5.42016	Sterimol/L: 15.6625

Surface and Volume Properties
Accessible surface: 505.911	Positive charged surface: 337.582	Negative charged surface: 168.329	Volume: 265.375
Hydrophobic surface: 381.844	Hydrophilic surface: 124.067

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:

MMs03674113
PUBCHEM-ZINC06322154