MMsINC Database Search


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MMsINC code: MMs02230152

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

Oc1ccc2c(cccc2)c1CN(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C21H20N2O/c1-23(13-16-12-22-20-9-5-4-8-18(16)20)14-19-17-7-3-2-6-15(17)10-11-21(19)24/h2-12,22,24H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4306 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.83006	SlogP: 5.1915	Reactive groups: 0

Topological Properties
Globularity: 0.09577	Sterimol/B1: 3.10616	Sterimol/B2: 3.31852	Sterimol/B3: 4.12096
Sterimol/B4: 6.77702	Sterimol/L: 15.1533

Surface and Volume Properties
Accessible surface: 549.95	Positive charged surface: 331.566	Negative charged surface: 206.981	Volume: 317.75
Hydrophobic surface: 466.13	Hydrophilic surface: 83.82

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

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Ions/Tautomers related molecules

MMs02230153
NCID-ZINC01569518