MMsINC Database Search


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MMsINC code: MMs02303405

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(CCN1CCCCC1)c1nn(c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C21H25N3O/c1-3-9-18(10-4-1)17-24-20-12-6-5-11-19(20)21(22-24)25-16-15-23-13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6998 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -4.34319	SlogP: 4.2157	Reactive groups: 0

Topological Properties
Globularity: 0.0738513	Sterimol/B1: 2.82704	Sterimol/B2: 3.2758	Sterimol/B3: 5.0414
Sterimol/B4: 8.45482	Sterimol/L: 16.9839

Surface and Volume Properties
Accessible surface: 641.558	Positive charged surface: 444.607	Negative charged surface: 191.588	Volume: 348.5
Hydrophobic surface: 613.873	Hydrophilic surface: 27.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02303406
NCID-ZINC01667227