MMsINC Database Search


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MMsINC code: MMs02510285

Type: Tautomer
Formula: C₁₈H₂₃N₃

SMILES:

N(/Nc1ccccc1)=C(\C(CN(C)C)C)/c1ccccc1

InChI:

InChI=1/C18H23N3/c1-15(14-21(2)3)18(16-10-6-4-7-11-16)20-19-17-12-8-5-9-13-17/h4-13,15,19H,14H2,1-3H3/b20-18+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.592 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -3.28729	SlogP: 3.7005	Reactive groups: 0

Topological Properties
Globularity: 0.0791797	Sterimol/B1: 2.23009	Sterimol/B2: 5.32727	Sterimol/B3: 5.45698
Sterimol/B4: 7.16632	Sterimol/L: 14.4058

Surface and Volume Properties
Accessible surface: 563.291	Positive charged surface: 367.377	Negative charged surface: 195.914	Volume: 304.375
Hydrophobic surface: 534.202	Hydrophilic surface: 29.089

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

search links for this molecule:

Parent related molecule:

MMs02510284
NCID-ZINC05888772