MMsINC Database Search


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MMsINC code: MMs03028989

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

n1cc(N2CCN(CC2)c2ccccc2)c(N)cc1

InChI:

InChI=1/C15H18N4/c16-14-6-7-17-12-15(14)19-10-8-18(9-11-19)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.294 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -1.64562	SlogP: 1.9904	Reactive groups: 0

Topological Properties
Globularity: 0.0856335	Sterimol/B1: 3.3695	Sterimol/B2: 3.49251	Sterimol/B3: 3.60906
Sterimol/B4: 3.89457	Sterimol/L: 15.9496

Surface and Volume Properties
Accessible surface: 485.173	Positive charged surface: 351.499	Negative charged surface: 133.673	Volume: 257.875
Hydrophobic surface: 393.348	Hydrophilic surface: 91.825

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