MMsINC Database Search


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MMsINC code: MMs01423876

Type: Neutral
Formula: C₁₄H₂₀N₄

SMILES:

n12c(nc(C)c1CN1CCNCC1)C=C(C=C2)C

InChI:

InChI=1/C14H20N4/c1-11-3-6-18-13(12(2)16-14(18)9-11)10-17-7-4-15-5-8-17/h3,6,9,15H,4-5,7-8,10H2,1-2H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0717 kcal/mol

Physical Properties
Molecular Weight: 244.342 g/mol	logS: -1.19966	SlogP: 1.75072	Reactive groups: 0

Topological Properties
Globularity: 0.100998	Sterimol/B1: 3.1554	Sterimol/B2: 3.31251	Sterimol/B3: 3.71726
Sterimol/B4: 6.88956	Sterimol/L: 14.1376

Surface and Volume Properties
Accessible surface: 480.432	Positive charged surface: 360.546	Negative charged surface: 119.886	Volume: 255.375
Hydrophobic surface: 420.961	Hydrophilic surface: 59.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01423878
ENAMINE-ZINC03407838