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MMsINC code: MMs01641788

Type: Ionized
Formula: C₂₀H₂₉N₄O+

SMILES:

O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C20H28N4O/c25-19(18-16-9-3-4-10-17(16)22-23-18)21-15-20(11-5-1-6-12-20)24-13-7-2-8-14-24/h3-4,9-10H,1-2,5-8,11-15H2,(H,21,25)(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2311 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -4.06544	SlogP: 2.0644	Reactive groups: 0

Topological Properties
Globularity: 0.117107	Sterimol/B1: 3.27275	Sterimol/B2: 4.15636	Sterimol/B3: 5.14081
Sterimol/B4: 6.39369	Sterimol/L: 15.5805

Surface and Volume Properties
Accessible surface: 586.34	Positive charged surface: 430.259	Negative charged surface: 150.489	Volume: 349.75
Hydrophobic surface: 501.851	Hydrophilic surface: 84.489

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01641787
ENAMINE-ZINC05827893