MMsINC Database Search


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MMsINC code: MMs02675361

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c(cccc1-c1ccc(N(C)C)cc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H23N3/c1-23(2)18-12-8-16(9-13-18)20-6-5-7-21(22-20)17-10-14-19(15-11-17)24(3)4/h5-15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.973 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -4.77192	SlogP: 4.5476	Reactive groups: 0

Topological Properties
Globularity: 0.00566948	Sterimol/B1: 1.969	Sterimol/B2: 2.51288	Sterimol/B3: 2.51443
Sterimol/B4: 9.04599	Sterimol/L: 19.02

Surface and Volume Properties
Accessible surface: 610.458	Positive charged surface: 421.641	Negative charged surface: 177.746	Volume: 339.875
Hydrophobic surface: 592.584	Hydrophilic surface: 17.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.