MMsINC Database Search


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MMsINC code: MMs01178954

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(N(Cc1ncccc1)CCCC)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C19H21N3O/c1-2-3-12-22(14-16-9-6-7-11-20-16)19(23)18-13-15-8-4-5-10-17(15)21-18/h4-11,13,21H,2-3,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4744 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -3.57472	SlogP: 4.2718	Reactive groups: 0

Topological Properties
Globularity: 0.0969939	Sterimol/B1: 2.19232	Sterimol/B2: 3.29703	Sterimol/B3: 4.28695
Sterimol/B4: 9.5651	Sterimol/L: 15.2124

Surface and Volume Properties
Accessible surface: 568.912	Positive charged surface: 359.874	Negative charged surface: 203.367	Volume: 313.25
Hydrophobic surface: 502.708	Hydrophilic surface: 66.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.