MMsINC Database Search


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MMsINC code: MMs02842231

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C1N(Cc2ccccc2)C(CN1CC)c1ccccc1

InChI:

InChI=1/C18H20N2O/c1-2-19-14-17(16-11-7-4-8-12-16)20(18(19)21)13-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9933 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.4042	SlogP: 4.0473	Reactive groups: 0

Topological Properties
Globularity: 0.160377	Sterimol/B1: 3.28684	Sterimol/B2: 4.45106	Sterimol/B3: 5.16391
Sterimol/B4: 5.93112	Sterimol/L: 13.1835

Surface and Volume Properties
Accessible surface: 494.071	Positive charged surface: 334.763	Negative charged surface: 159.309	Volume: 289.75
Hydrophobic surface: 437.415	Hydrophilic surface: 56.656

Pharmacophoric Properties
Hydrogen bond donors: 0	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.