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MMsINC code: MMs02255274

Type: Neutral
Formula: C₁₆H₂₇N₃

SMILES:

n1ccc(cc1N(CCC)CCN1CCCCC1)C

InChI:

InChI=1/C16H27N3/c1-3-9-19(16-14-15(2)7-8-17-16)13-12-18-10-5-4-6-11-18/h7-8,14H,3-6,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9613 kcal/mol

Physical Properties
Molecular Weight: 261.413 g/mol	logS: -2.02035	SlogP: 3.09232	Reactive groups: 0

Topological Properties
Globularity: 0.0599846	Sterimol/B1: 2.15657	Sterimol/B2: 3.25835	Sterimol/B3: 3.46244
Sterimol/B4: 9.16175	Sterimol/L: 15.5696

Surface and Volume Properties
Accessible surface: 552.884	Positive charged surface: 445.141	Negative charged surface: 107.743	Volume: 293.25
Hydrophobic surface: 510.881	Hydrophilic surface: 42.003

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs02255275
NCID-ZINC01602383