MMsINC Database Search


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MMsINC code: MMs02248642

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

Oc1ccc2c(cccc2)c1CNc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H17NO/c23-21-13-12-16-7-1-3-9-17(16)19(21)14-22-20-11-5-8-15-6-2-4-10-18(15)20/h1-13,22-23H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2088 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -6.34305	SlogP: 5.5771	Reactive groups: 0

Topological Properties
Globularity: 0.186182	Sterimol/B1: 2.89572	Sterimol/B2: 3.23567	Sterimol/B3: 6.18235
Sterimol/B4: 6.31002	Sterimol/L: 14.8752

Surface and Volume Properties
Accessible surface: 548.683	Positive charged surface: 289.613	Negative charged surface: 237.989	Volume: 299.5
Hydrophobic surface: 501.476	Hydrophilic surface: 47.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.