MMsINC Database Search


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MMsINC code: MMs00706385

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(N)Cc1cc2c3c(n(c2cc1)CCC(C)C)cccc3

InChI:

InChI=1/C19H22N2O/c1-13(2)9-10-21-17-6-4-3-5-15(17)16-11-14(12-19(20)22)7-8-18(16)21/h3-8,11,13H,9-10,12H2,1-2H3,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7312 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -5.28848	SlogP: 4.13477	Reactive groups: 0

Topological Properties
Globularity: 0.0800893	Sterimol/B1: 2.10196	Sterimol/B2: 2.98277	Sterimol/B3: 4.62632
Sterimol/B4: 8.73464	Sterimol/L: 15.2228

Surface and Volume Properties
Accessible surface: 562.105	Positive charged surface: 355.069	Negative charged surface: 194.765	Volume: 306.875
Hydrophobic surface: 420.545	Hydrophilic surface: 141.56

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.