MMsINC Database Search


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MMsINC code: MMs00438776

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

Oc1ccccc1C1NC(N=C(C1)c1ccccc1)CCC

InChI:

InChI=1/C19H22N2O/c1-2-8-19-20-16(14-9-4-3-5-10-14)13-17(21-19)15-11-6-7-12-18(15)22/h3-7,9-12,17,19,21-22H,2,8,13H2,1H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9404 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.91314	SlogP: 4.1376	Reactive groups: 0

Topological Properties
Globularity: 0.0934206	Sterimol/B1: 2.40824	Sterimol/B2: 3.4781	Sterimol/B3: 4.35861
Sterimol/B4: 10.7933	Sterimol/L: 14.4964

Surface and Volume Properties
Accessible surface: 567.009	Positive charged surface: 363.778	Negative charged surface: 203.231	Volume: 308
Hydrophobic surface: 482.99	Hydrophilic surface: 84.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.