MMsINC Database Search


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MMsINC code: MMs00848944

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(NC1CCCC1)C(N(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24N2O/c1-22(18-14-6-3-7-15-18)19(16-10-4-2-5-11-16)20(23)21-17-12-8-9-13-17/h2-7,10-11,14-15,17,19H,8-9,12-13H2,1H3,(H,21,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.335 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.20868	SlogP: 4.0184	Reactive groups: 0

Topological Properties
Globularity: 0.186111	Sterimol/B1: 2.05419	Sterimol/B2: 4.65444	Sterimol/B3: 6.38047
Sterimol/B4: 6.5188	Sterimol/L: 15.1422

Surface and Volume Properties
Accessible surface: 565.531	Positive charged surface: 369.771	Negative charged surface: 195.759	Volume: 324.5
Hydrophobic surface: 539.906	Hydrophilic surface: 25.625

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.