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MMsINC code: MMs01121089

Type: Ionized
Formula: C₁₆H₂₄N₃O+

SMILES:

O=C(Nc1cc2CCCc2cc1)NCC1CC[NH2+]CC1

InChI:

InChI=1/C16H23N3O/c20-16(18-11-12-6-8-17-9-7-12)19-15-5-4-13-2-1-3-14(13)10-15/h4-5,10,12,17H,1-3,6-9,11H2,(H2,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.36408 kcal/mol

Physical Properties
Molecular Weight: 274.388 g/mol	logS: -3.16047	SlogP: 1.27014	Reactive groups: 0

Topological Properties
Globularity: 0.0528067	Sterimol/B1: 2.21823	Sterimol/B2: 3.58535	Sterimol/B3: 4.64547
Sterimol/B4: 4.67935	Sterimol/L: 17.5337

Surface and Volume Properties
Accessible surface: 545.039	Positive charged surface: 437.171	Negative charged surface: 107.867	Volume: 288.25
Hydrophobic surface: 434.426	Hydrophilic surface: 110.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01121088
COMGENEX-ZINC00252737