MMsINC Database Search


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MMsINC code: MMs01530440

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2)CC1CCCC1

InChI:

InChI=1/C18H21N5O/c1-12-10-16(21-17(24)11-13-6-2-3-7-13)23(22-12)18-19-14-8-4-5-9-15(14)20-18/h4-5,8-10,13H,2-3,6-7,11H2,1H3,(H,19,20)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1798 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -5.55494	SlogP: 3.57582	Reactive groups: 0

Topological Properties
Globularity: 0.0256551	Sterimol/B1: 1.969	Sterimol/B2: 3.19545	Sterimol/B3: 3.31416
Sterimol/B4: 11.043	Sterimol/L: 16.9659

Surface and Volume Properties
Accessible surface: 601.605	Positive charged surface: 404.151	Negative charged surface: 197.453	Volume: 316.25
Hydrophobic surface: 529.807	Hydrophilic surface: 71.798

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.