MMsINC Database Search


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MMsINC code: MMs00254393

Type: Neutral
Formula: C₁₈H₂₆N₄O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CN1CCCCC1)CCC

InChI:

InChI=1/C18H26N4O/c1-3-7-18(23)19-14-8-9-16-15(12-14)20-17(21(16)2)13-22-10-5-4-6-11-22/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0666 kcal/mol

Physical Properties
Molecular Weight: 314.433 g/mol	logS: -3.08245	SlogP: 3.9234	Reactive groups: 0

Topological Properties
Globularity: 0.0539767	Sterimol/B1: 2.70467	Sterimol/B2: 3.94794	Sterimol/B3: 4.1761
Sterimol/B4: 7.05211	Sterimol/L: 17.749

Surface and Volume Properties
Accessible surface: 607.949	Positive charged surface: 463.574	Negative charged surface: 144.376	Volume: 322.75
Hydrophobic surface: 507.985	Hydrophilic surface: 99.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00254394
ASINEX-ZINC01428973