MMsINC Database Search


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MMsINC code: MMs02875454

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

N(/N)=C(\N)/c1ccc(cc1)-c1ccc(cc1)CCCC

InChI:

InChI=1/C17H21N3/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)20-19/h5-12H,2-4,19H2,1H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3716 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -6.26365	SlogP: 3.27517	Reactive groups: 0

Topological Properties
Globularity: 0.0274777	Sterimol/B1: 2.0559	Sterimol/B2: 3.55275	Sterimol/B3: 3.7215
Sterimol/B4: 4.57993	Sterimol/L: 19.4495

Surface and Volume Properties
Accessible surface: 548.808	Positive charged surface: 338.425	Negative charged surface: 200.026	Volume: 286.625
Hydrophobic surface: 391.768	Hydrophilic surface: 157.04

Pharmacophoric Properties
Hydrogen bond donors: 2	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.