MMsINC Database Search


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MMsINC code: MMs00114337

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCCc1ccccc1)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3291 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.2593	SlogP: 2.96074	Reactive groups: 0

Topological Properties
Globularity: 0.0637129	Sterimol/B1: 2.08113	Sterimol/B2: 3.39066	Sterimol/B3: 4.38448
Sterimol/B4: 8.33207	Sterimol/L: 18.4316

Surface and Volume Properties
Accessible surface: 643.265	Positive charged surface: 406.548	Negative charged surface: 236.718	Volume: 343.125
Hydrophobic surface: 550.613	Hydrophilic surface: 92.652

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.