MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02331485

Type: Ionized
Formula: C₂₀H₃₁N₃O₂+2

SMILES:

O(C)c1ccc(cc1)C[NH2+]CCNCC[NH2+]Cc1ccc(OC)cc1

InChI:

InChI=1/C20H29N3O2/c1-24-19-7-3-17(4-8-19)15-22-13-11-21-12-14-23-16-18-5-9-20(25-2)10-6-18/h3-10,21-23H,11-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0892 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -2.47914	SlogP: 0.6532	Reactive groups: 0

Topological Properties
Globularity: 0.0298094	Sterimol/B1: 2.19244	Sterimol/B2: 3.7332	Sterimol/B3: 4.25937
Sterimol/B4: 6.64511	Sterimol/L: 24.6014

Surface and Volume Properties
Accessible surface: 727.404	Positive charged surface: 584.084	Negative charged surface: 143.319	Volume: 376.625
Hydrophobic surface: 626.552	Hydrophilic surface: 100.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs02331484
NCID-ZINC01702105