MMsINC Database Search


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MMsINC code: MMs00075673

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)CN1CCCCCC1

InChI:

InChI=1/C18H23N3O/c1-14-12-17(15-8-4-5-9-16(15)19-14)20-18(22)13-21-10-6-2-3-7-11-21/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9787 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.34271	SlogP: 3.35772	Reactive groups: 0

Topological Properties
Globularity: 0.0551814	Sterimol/B1: 2.00707	Sterimol/B2: 2.75407	Sterimol/B3: 4.48498
Sterimol/B4: 8.54689	Sterimol/L: 16.3463

Surface and Volume Properties
Accessible surface: 553.765	Positive charged surface: 396.596	Negative charged surface: 152.332	Volume: 303.25
Hydrophobic surface: 514.07	Hydrophilic surface: 39.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00075674
ASINEX-ZINC00104340