MMsINC Database Search


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MMsINC code: MMs00096792

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

o1cccc1CN1CCN(CC1)Cc1ccncc1

InChI:

InChI=1/C15H19N3O/c1-2-15(19-11-1)13-18-9-7-17(8-10-18)12-14-3-5-16-6-4-14/h1-6,11H,7-10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7359 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -1.56439	SlogP: 2.5252	Reactive groups: 0

Topological Properties
Globularity: 0.0931517	Sterimol/B1: 2.81367	Sterimol/B2: 3.40458	Sterimol/B3: 3.57121
Sterimol/B4: 6.66121	Sterimol/L: 14.6518

Surface and Volume Properties
Accessible surface: 505.25	Positive charged surface: 372.288	Negative charged surface: 132.963	Volume: 262.375
Hydrophobic surface: 459.008	Hydrophilic surface: 46.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00096793
ASINEX-ZINC00239415