MMsINC Database Search


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MMsINC code: MMs00978635

Type: Neutral
Formula: C₁₉H₂₆N₄O

SMILES:

O=C1CN(CC(CCCC)CC)C(N)=C1c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H26N4O/c1-3-5-8-13(4-2)11-23-12-16(24)17(18(23)20)19-21-14-9-6-7-10-15(14)22-19/h6-7,9-10,13H,3-5,8,11-12,20H2,1-2H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6077 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -5.10795	SlogP: 3.2913	Reactive groups: 1

Topological Properties
Globularity: 0.0457085	Sterimol/B1: 2.69619	Sterimol/B2: 3.72001	Sterimol/B3: 4.56887
Sterimol/B4: 5.93902	Sterimol/L: 19.7697

Surface and Volume Properties
Accessible surface: 617.931	Positive charged surface: 432.725	Negative charged surface: 185.207	Volume: 334.75
Hydrophobic surface: 452.317	Hydrophilic surface: 165.614

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.