MMsINC Database Search


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MMsINC code: MMs00931915

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C1Nc2c(c3c(cc2)cccc3)C(C1)c1ccc(cc1)CC

InChI:

InChI=1/C21H19NO/c1-2-14-7-9-16(10-8-14)18-13-20(23)22-19-12-11-15-5-3-4-6-17(15)21(18)19/h3-12,18H,2,13H2,1H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2059 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -6.16224	SlogP: 4.87627	Reactive groups: 0

Topological Properties
Globularity: 0.167982	Sterimol/B1: 3.30909	Sterimol/B2: 4.55448	Sterimol/B3: 4.66217
Sterimol/B4: 6.19096	Sterimol/L: 14.5702

Surface and Volume Properties
Accessible surface: 537.718	Positive charged surface: 308.696	Negative charged surface: 219.762	Volume: 306.375
Hydrophobic surface: 453.193	Hydrophilic surface: 84.525

Pharmacophoric Properties
Hydrogen bond donors: 1	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.