MMsINC Database Search


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MMsINC code: MMs00542278

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O1CCN(CC1)c1cc(NC(C)c2ccccc2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O3/c1-14(15-5-3-2-4-6-15)19-17-13-16(7-8-18(17)21(22)23)20-9-11-24-12-10-20/h2-8,13-14,19H,9-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.737 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.28557	SlogP: 3.7	Reactive groups: 0

Topological Properties
Globularity: 0.069265	Sterimol/B1: 2.09334	Sterimol/B2: 3.64188	Sterimol/B3: 5.12089
Sterimol/B4: 7.38217	Sterimol/L: 16.3895

Surface and Volume Properties
Accessible surface: 563.686	Positive charged surface: 345.151	Negative charged surface: 218.535	Volume: 314.875
Hydrophobic surface: 447.128	Hydrophilic surface: 116.558

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.