MMsINC Database Search


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MMsINC code: MMs02660856

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1ccccc1Nc1ccc(cc1C)C

InChI:

InChI=1/C19H22N2O2/c1-14-7-8-17(15(2)13-14)20-18-6-4-3-5-16(18)19(22)21-9-11-23-12-10-21/h3-8,13,20H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.562 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.97121	SlogP: 3.51944	Reactive groups: 0

Topological Properties
Globularity: 0.248839	Sterimol/B1: 2.23477	Sterimol/B2: 3.20432	Sterimol/B3: 6.0199
Sterimol/B4: 8.51545	Sterimol/L: 11.9545

Surface and Volume Properties
Accessible surface: 544.899	Positive charged surface: 372.909	Negative charged surface: 171.99	Volume: 313.375
Hydrophobic surface: 499.251	Hydrophilic surface: 45.648

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

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Ions/Tautomers related molecules: no related molecules available.