MMsINC Database Search


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MMsINC code: MMs02641326

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(C(C)C)C(CC1)C(=O)NC(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1399 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.25244	SlogP: 3.3871	Reactive groups: 0

Topological Properties
Globularity: 0.198927	Sterimol/B1: 3.36473	Sterimol/B2: 4.07635	Sterimol/B3: 4.65336
Sterimol/B4: 7.81682	Sterimol/L: 14.5895

Surface and Volume Properties
Accessible surface: 600.356	Positive charged surface: 361.135	Negative charged surface: 239.221	Volume: 345.5
Hydrophobic surface: 513.755	Hydrophilic surface: 86.601

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.