MMsINC Database Search


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MMsINC code: MMs01630317

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1N1CC(N(CC1)c1cc(ccc1)C)C

InChI:

InChI=1/C18H21N3O2/c1-14-6-5-7-16(12-14)20-11-10-19(13-15(20)2)17-8-3-4-9-18(17)21(22)23/h3-9,12,15H,10-11,13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.468 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.77424	SlogP: 3.61832	Reactive groups: 0

Topological Properties
Globularity: 0.0894472	Sterimol/B1: 3.1651	Sterimol/B2: 3.96488	Sterimol/B3: 4.34443
Sterimol/B4: 6.27751	Sterimol/L: 16.0922

Surface and Volume Properties
Accessible surface: 544.472	Positive charged surface: 329.274	Negative charged surface: 215.197	Volume: 306.875
Hydrophobic surface: 446.122	Hydrophilic surface: 98.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.