MMsINC Database Search


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MMsINC code: MMs01283538

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(NC1CCCc2c1cccc2)c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H22N2O/c1-21(2)16-12-10-15(11-13-16)19(22)20-18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.91 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.12718	SlogP: 3.65547	Reactive groups: 0

Topological Properties
Globularity: 0.0701515	Sterimol/B1: 3.38576	Sterimol/B2: 4.03561	Sterimol/B3: 4.44762
Sterimol/B4: 5.08723	Sterimol/L: 16.4431

Surface and Volume Properties
Accessible surface: 555.589	Positive charged surface: 384.986	Negative charged surface: 170.602	Volume: 306.875
Hydrophobic surface: 526.901	Hydrophilic surface: 28.688

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.