MMsINC Database Search


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MMsINC code: MMs02816012

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O(C)c1cc2[nH]c3c(c2cc1)c(c1c(ccnc1)c3C)C

InChI:

InChI=1/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)14-5-4-12(21-3)8-16(14)20-18/h4-9,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6551 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.82597	SlogP: 4.49474	Reactive groups: 0

Topological Properties
Globularity: 0.0100453	Sterimol/B1: 2.12652	Sterimol/B2: 2.51275	Sterimol/B3: 2.52276
Sterimol/B4: 7.61816	Sterimol/L: 16.4026

Surface and Volume Properties
Accessible surface: 491.924	Positive charged surface: 320.923	Negative charged surface: 147.91	Volume: 276.5
Hydrophobic surface: 450.867	Hydrophilic surface: 41.057

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.