MMsINC Database Search


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MMsINC code: MMs00886356

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NCCCc1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C18H19N3O/c1-13-6-4-7-14(12-13)18(22)19-11-5-10-17-20-15-8-2-3-9-16(15)21-17/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6378 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.28759	SlogP: 3.23389	Reactive groups: 0

Topological Properties
Globularity: 0.0210717	Sterimol/B1: 3.23301	Sterimol/B2: 3.24285	Sterimol/B3: 3.81256
Sterimol/B4: 4.82736	Sterimol/L: 19.7265

Surface and Volume Properties
Accessible surface: 588.173	Positive charged surface: 369.209	Negative charged surface: 218.964	Volume: 297.375
Hydrophobic surface: 501.87	Hydrophilic surface: 86.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.