MMsINC Database Search


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MMsINC code: MMs00533807

Type: Neutral
Formula: C₁₄H₂₂N₆

SMILES:

n1ccn(C)c1CN1CCN(CC1)Cc1nccn1C

InChI:

InChI=1/C14H22N6/c1-17-5-3-15-13(17)11-19-7-9-20(10-8-19)12-14-16-4-6-18(14)2/h3-6H,7-12H2,1-2H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9407 kcal/mol

Physical Properties
Molecular Weight: 274.372 g/mol	logS: 0.26894	SlogP: 1.7226	Reactive groups: 0

Topological Properties
Globularity: 0.108791	Sterimol/B1: 2.47134	Sterimol/B2: 4.32415	Sterimol/B3: 4.83967
Sterimol/B4: 5.42828	Sterimol/L: 14.7551

Surface and Volume Properties
Accessible surface: 526.315	Positive charged surface: 455.369	Negative charged surface: 70.9459	Volume: 280.5
Hydrophobic surface: 442.499	Hydrophilic surface: 83.816

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

MMs00533809
CHEMBLOCK-ZINC02841344