MMsINC Database Search


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MMsINC code: MMs02799178

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C20H26N4O/c1-13-10-14(2)18(15(3)11-13)23-19(25)17-6-5-9-24(12-17)20-21-8-7-16(4)22-20/h7-8,10-11,17H,5-6,9,12H2,1-4H3,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5543 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -4.23043	SlogP: 3.56538	Reactive groups: 0

Topological Properties
Globularity: 0.103913	Sterimol/B1: 3.84081	Sterimol/B2: 4.30444	Sterimol/B3: 4.76341
Sterimol/B4: 6.59498	Sterimol/L: 18.2376

Surface and Volume Properties
Accessible surface: 623.828	Positive charged surface: 443.075	Negative charged surface: 180.753	Volume: 345.625
Hydrophobic surface: 574.326	Hydrophilic surface: 49.502

Pharmacophoric Properties
Hydrogen bond donors: 1	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.