MMsINC Database Search


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MMsINC code: MMs00843340

Type: Ionized
Formula: C₂₀H₂₉N₄O+

SMILES:

O=C(NCC[NH+]1CCCC1)c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C20H28N4O/c25-20(21-10-13-23-11-4-5-12-23)16-8-9-19-18(14-16)22-15-24(19)17-6-2-1-3-7-17/h8-9,14-15,17H,1-7,10-13H2,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6756 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -3.74174	SlogP: 2.0455	Reactive groups: 0

Topological Properties
Globularity: 0.0358602	Sterimol/B1: 3.29863	Sterimol/B2: 3.34164	Sterimol/B3: 4.10656
Sterimol/B4: 5.19226	Sterimol/L: 20.3759

Surface and Volume Properties
Accessible surface: 643.569	Positive charged surface: 508.395	Negative charged surface: 135.174	Volume: 356
Hydrophobic surface: 545.346	Hydrophilic surface: 98.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00843339
CHEMDIV-ZINC00220504