MMsINC Database Search


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MMsINC code: MMs01064921

Type: Neutral
Formula: C₂₂H₃₄N₆O

SMILES:

O=C(N(CCC)CCC)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C22H34N6O/c1-3-11-27(12-4-2)22(29)17-9-14-26(15-10-17)20-19-21(24-16-23-20)28-13-7-5-6-8-18(28)25-19/h16-17H,3-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.334 kcal/mol

Physical Properties
Molecular Weight: 398.555 g/mol	logS: -3.65902	SlogP: 3.68407	Reactive groups: 0

Topological Properties
Globularity: 0.0509928	Sterimol/B1: 2.62562	Sterimol/B2: 5.05677	Sterimol/B3: 5.37017
Sterimol/B4: 6.00125	Sterimol/L: 20.0104

Surface and Volume Properties
Accessible surface: 694.845	Positive charged surface: 559.589	Negative charged surface: 135.256	Volume: 404.875
Hydrophobic surface: 551.357	Hydrophilic surface: 143.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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.