MMsINC Database Search


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MMsINC code: MMs02707735

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(Nc1ncccc1)C(C1CCCC1)c1ccccc1

InChI:

InChI=1/C18H20N2O/c21-18(20-16-12-6-7-13-19-16)17(15-10-4-5-11-15)14-8-2-1-3-9-14/h1-3,6-9,12-13,15,17H,4-5,10-11H2,(H,19,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0833 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.63007	SlogP: 3.9941	Reactive groups: 0

Topological Properties
Globularity: 0.151295	Sterimol/B1: 2.48187	Sterimol/B2: 3.53699	Sterimol/B3: 4.0223
Sterimol/B4: 9.52466	Sterimol/L: 14.063

Surface and Volume Properties
Accessible surface: 536.446	Positive charged surface: 359.599	Negative charged surface: 176.847	Volume: 287.75
Hydrophobic surface: 488.457	Hydrophilic surface: 47.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.