MMsINC Database Search


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

MMsINC code: MMs03699664

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NCC)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C20H23N5O/c1-2-21-17-7-4-9-23-19(17)24-11-13-25(14-12-24)20(26)16-6-3-5-15-8-10-22-18(15)16/h3-10,21-22H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.641 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -2.7623	SlogP: 2.9571	Reactive groups: 0

Topological Properties
Globularity: 0.0952293	Sterimol/B1: 2.04496	Sterimol/B2: 3.95959	Sterimol/B3: 4.41182
Sterimol/B4: 8.35038	Sterimol/L: 16.7835

Surface and Volume Properties
Accessible surface: 623.402	Positive charged surface: 437.565	Negative charged surface: 180.065	Volume: 345.75
Hydrophobic surface: 503.658	Hydrophilic surface: 119.744

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.