MMsINC Database Search


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MMsINC code: MMs03788909

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1c2c(cccc2)c(cc1)C(N1CCNCC1)C

InChI:

InChI=1/C15H19N3/c1-12(18-10-8-16-9-11-18)13-6-7-17-15-5-3-2-4-14(13)15/h2-7,12,16H,8-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3892 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -2.08786	SlogP: 2.2965	Reactive groups: 0

Topological Properties
Globularity: 0.104089	Sterimol/B1: 2.26808	Sterimol/B2: 2.42343	Sterimol/B3: 4.69589
Sterimol/B4: 6.72625	Sterimol/L: 13.6371

Surface and Volume Properties
Accessible surface: 459.94	Positive charged surface: 343.211	Negative charged surface: 112.295	Volume: 250.625
Hydrophobic surface: 387.39	Hydrophilic surface: 72.55

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

MMs03788910
PUBCHEM-ZINC06545434