MMsINC Database Search


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MMsINC code: MMs01141576

Type: Ionized
Formula: C₁₉H₃₁N₃O+2

SMILES:

O=C(N1CC[NH+](CC1)C\C=C\c1ccccc1)C([NH3+])C(CC)C

InChI:

InChI=1/C19H29N3O/c1-3-16(2)18(20)19(23)22-14-12-21(13-15-22)11-7-10-17-8-5-4-6-9-17/h4-10,16,18H,3,11-15,20H2,1-2H3/p+2/b10-7+/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.688 kcal/mol

Physical Properties
Molecular Weight: 317.477 g/mol	logS: -2.86612	SlogP: 0.0835	Reactive groups: 0

Topological Properties
Globularity: 0.0695723	Sterimol/B1: 2.44381	Sterimol/B2: 2.73193	Sterimol/B3: 5.28914
Sterimol/B4: 7.20935	Sterimol/L: 18.629

Surface and Volume Properties
Accessible surface: 629.859	Positive charged surface: 467.617	Negative charged surface: 162.242	Volume: 351.375
Hydrophobic surface: 485.844	Hydrophilic surface: 144.015

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

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:

MMs01141575
COMGENEX-ZINC04490174