MMsINC Database Search


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MMsINC code: MMs00100693

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

o1cccc1CN1CCN(CC1)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4956 kcal/mol

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

Topological Properties
Globularity: 0.0843983	Sterimol/B1: 2.52259	Sterimol/B2: 4.00775	Sterimol/B3: 4.45986
Sterimol/B4: 5.38637	Sterimol/L: 14.7634

Surface and Volume Properties
Accessible surface: 507.467	Positive charged surface: 368.195	Negative charged surface: 139.272	Volume: 263.25
Hydrophobic surface: 468.347	Hydrophilic surface: 39.12

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

MMs00100694
ASINEX-ZINC00255897