MMsINC Database Search


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MMsINC code: MMs01189972

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C(N(Cc1n(c2c(c1)cccc2)C)CCCC)c1nn(C)c(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.214 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -3.37031	SlogP: 4.64752	Reactive groups: 0

Topological Properties
Globularity: 0.105273	Sterimol/B1: 2.15808	Sterimol/B2: 4.02479	Sterimol/B3: 4.28841
Sterimol/B4: 9.42868	Sterimol/L: 15.5604

Surface and Volume Properties
Accessible surface: 609.243	Positive charged surface: 415.603	Negative charged surface: 188.775	Volume: 351.375
Hydrophobic surface: 535.869	Hydrophilic surface: 73.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.