MMsINC Database Search


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MMsINC code: MMs03467859

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C18H20N2O/c1-13-4-8-16(9-5-13)12-18(21)20-19-15(3)17-10-6-14(2)7-11-17/h4-11H,12H2,1-3H3,(H,20,21)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.296 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.85362	SlogP: 3.38631	Reactive groups: 0

Topological Properties
Globularity: 0.0468075	Sterimol/B1: 3.35344	Sterimol/B2: 3.91016	Sterimol/B3: 4.87356
Sterimol/B4: 5.71525	Sterimol/L: 16.9794

Surface and Volume Properties
Accessible surface: 569.813	Positive charged surface: 346.56	Negative charged surface: 223.253	Volume: 293.5
Hydrophobic surface: 514.899	Hydrophilic surface: 54.914

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.