MMsINC Database Search


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

MMsINC code: MMs02023553

Type: Ionized
Formula: C₂₀H₃₀N₄O₂+2

SMILES:

O=C(C(=O)NCCC[NH+]1CC[NH+](CC1)CC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H28N4O2/c1-3-23-11-13-24(14-12-23)10-6-9-21-20(26)19(25)18-15(2)22-17-8-5-4-7-16(17)18/h4-5,7-8,22H,3,6,9-14H2,1-2H3,(H,21,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.734 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -2.89047	SlogP: -1.03138	Reactive groups: 0

Topological Properties
Globularity: 0.0204333	Sterimol/B1: 2.14025	Sterimol/B2: 3.02488	Sterimol/B3: 3.27504
Sterimol/B4: 7.90094	Sterimol/L: 20.42

Surface and Volume Properties
Accessible surface: 669.205	Positive charged surface: 497.169	Negative charged surface: 166.836	Volume: 373.125
Hydrophobic surface: 505.361	Hydrophilic surface: 163.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02023552
IFLAB-ZINC04163795