MMsINC Database Search


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MMsINC code: MMs02613908

Type: Neutral
Formula: C₂₀H₂₆N₆O

SMILES:

O=C(NCC)N1Cc2c(nc(nc2N2CCCCC2)-c2ccncc2)CC1

InChI:

InChI=1/C20H26N6O/c1-2-22-20(27)26-13-8-17-16(14-26)19(25-11-4-3-5-12-25)24-18(23-17)15-6-9-21-10-7-15/h6-7,9-10H,2-5,8,11-14H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5802 kcal/mol

Physical Properties
Molecular Weight: 366.469 g/mol	logS: -3.25344	SlogP: 2.88287	Reactive groups: 0

Topological Properties
Globularity: 0.116861	Sterimol/B1: 2.18961	Sterimol/B2: 5.52219	Sterimol/B3: 5.58498
Sterimol/B4: 6.85697	Sterimol/L: 16.631

Surface and Volume Properties
Accessible surface: 641.12	Positive charged surface: 503.401	Negative charged surface: 132.29	Volume: 361.125
Hydrophobic surface: 539.46	Hydrophilic surface: 101.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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.