MMsINC Database Search


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MMsINC code: MMs01697118

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(N(Cc1ccccc1)C)c1ccccc1C(=O)NC(CCC)C

InChI:

InChI=1/C21H26N2O2/c1-4-10-16(2)22-20(24)18-13-8-9-14-19(18)21(25)23(3)15-17-11-6-5-7-12-17/h5-9,11-14,16H,4,10,15H2,1-3H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6142 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.71046	SlogP: 4.1436	Reactive groups: 0

Topological Properties
Globularity: 0.184288	Sterimol/B1: 2.56445	Sterimol/B2: 5.5437	Sterimol/B3: 6.38885
Sterimol/B4: 7.81151	Sterimol/L: 13.7801

Surface and Volume Properties
Accessible surface: 614.455	Positive charged surface: 413.62	Negative charged surface: 200.835	Volume: 354.625
Hydrophobic surface: 529.632	Hydrophilic surface: 84.823

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.