MMsINC Database Search


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MMsINC code: MMs02298208

Type: Neutral
Formula: C₁₇H₂₃N₃

SMILES:

n1c2c(c3c(CCCC3)c1NCCN(C)C)cccc2

InChI:

InChI=1/C17H23N3/c1-20(2)12-11-18-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)19-17/h5-6,8,10H,3-4,7,9,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3173 kcal/mol

Physical Properties
Molecular Weight: 269.392 g/mol	logS: -3.54182	SlogP: 3.08704	Reactive groups: 0

Topological Properties
Globularity: 0.0366829	Sterimol/B1: 2.42464	Sterimol/B2: 3.8049	Sterimol/B3: 5.2678
Sterimol/B4: 6.78821	Sterimol/L: 14.7894

Surface and Volume Properties
Accessible surface: 539.912	Positive charged surface: 420.488	Negative charged surface: 113.459	Volume: 287.375
Hydrophobic surface: 508.409	Hydrophilic surface: 31.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02298210
NCID-ZINC01661062