MMsINC Database Search


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MMsINC code: MMs00645259

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O=C(NC(CCc1ccccc1)C)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O3/c1-14(7-8-15-5-3-2-4-6-15)19-18(21)13-16-9-11-17(12-10-16)20(22)23/h2-6,9-12,14H,7-8,13H2,1H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1318 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.74106	SlogP: 3.27474	Reactive groups: 0

Topological Properties
Globularity: 0.0613464	Sterimol/B1: 2.01753	Sterimol/B2: 3.47183	Sterimol/B3: 3.95832
Sterimol/B4: 7.09456	Sterimol/L: 19.2723

Surface and Volume Properties
Accessible surface: 601.8	Positive charged surface: 329.963	Negative charged surface: 271.837	Volume: 308.75
Hydrophobic surface: 468.671	Hydrophilic surface: 133.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.