MMsINC Database Search


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MMsINC code: MMs03284876

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

n1cnc2c(n(c3c2cc(cc3)C)C)c1N1CC(CCC1)C

InChI:

InChI=1/C18H22N4/c1-12-6-7-15-14(9-12)16-17(21(15)3)18(20-11-19-16)22-8-4-5-13(2)10-22/h6-7,9,11,13H,4-5,8,10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5129 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -3.95564	SlogP: 4.02542	Reactive groups: 0

Topological Properties
Globularity: 0.0856395	Sterimol/B1: 4.03857	Sterimol/B2: 4.40126	Sterimol/B3: 4.40809
Sterimol/B4: 5.64412	Sterimol/L: 15.606

Surface and Volume Properties
Accessible surface: 533.473	Positive charged surface: 393.067	Negative charged surface: 135.48	Volume: 303.25
Hydrophobic surface: 446.49	Hydrophilic surface: 86.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.