MMsINC Database Search


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MMsINC code: MMs01050538

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)NC(Cc1ccccc1)CC

InChI:

InChI=1/C21H24N2O2/c1-2-18(14-16-8-4-3-5-9-16)22-20(24)15-23-19-11-7-6-10-17(19)12-13-21(23)25/h3-11,18H,2,12-15H2,1H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0536 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.07769	SlogP: 3.10324	Reactive groups: 0

Topological Properties
Globularity: 0.117759	Sterimol/B1: 2.50363	Sterimol/B2: 2.57068	Sterimol/B3: 4.77297
Sterimol/B4: 8.08551	Sterimol/L: 15.0992

Surface and Volume Properties
Accessible surface: 601.545	Positive charged surface: 381.163	Negative charged surface: 220.382	Volume: 344
Hydrophobic surface: 527.716	Hydrophilic surface: 73.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.