MMsINC Database Search


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MMsINC code: MMs02054912

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(NC(=O)CCc2ccccc2)C1)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.205 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.34344	SlogP: 3.15771	Reactive groups: 0

Topological Properties
Globularity: 0.0797097	Sterimol/B1: 2.59116	Sterimol/B2: 3.35464	Sterimol/B3: 4.997
Sterimol/B4: 7.10404	Sterimol/L: 18.7033

Surface and Volume Properties
Accessible surface: 637.809	Positive charged surface: 394.813	Negative charged surface: 242.996	Volume: 341
Hydrophobic surface: 562.606	Hydrophilic surface: 75.203

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.