MMsINC Database Search


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MMsINC code: MMs02211900

Type: Neutral
Formula: C₂₁H₂₅N₃

SMILES:

N(=C/C=C/1\N(c2c(cccc2)C\1(C)C)C)/c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H25N3/c1-21(2)18-8-6-7-9-19(18)24(5)20(21)14-15-22-16-10-12-17(13-11-16)23(3)4/h6-15H,1-5H3/b20-14-,22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.077 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -4.34966	SlogP: 4.7664	Reactive groups: 0

Topological Properties
Globularity: 0.0586034	Sterimol/B1: 2.33431	Sterimol/B2: 2.87215	Sterimol/B3: 4.88275
Sterimol/B4: 6.23752	Sterimol/L: 17.4552

Surface and Volume Properties
Accessible surface: 596.65	Positive charged surface: 428.448	Negative charged surface: 168.202	Volume: 340.125
Hydrophobic surface: 534.037	Hydrophilic surface: 62.613

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.