MMsINC Database Search


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MMsINC code: MMs00843256

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H24N2O2/c1-15-3-7-17(8-4-15)13-22-21(25)19-11-12-20(24)23(19)14-18-9-5-16(2)6-10-18/h3-10,19H,11-14H2,1-2H3,(H,22,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8434 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.54586	SlogP: 3.64364	Reactive groups: 0

Topological Properties
Globularity: 0.0610431	Sterimol/B1: 2.91379	Sterimol/B2: 3.10722	Sterimol/B3: 4.71
Sterimol/B4: 6.76242	Sterimol/L: 18.8298

Surface and Volume Properties
Accessible surface: 639.938	Positive charged surface: 398.461	Negative charged surface: 241.477	Volume: 347.5
Hydrophobic surface: 563.898	Hydrophilic surface: 76.04

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.