MMsINC Database Search


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MMsINC code: MMs03499613

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC)c1cc2nc(n(c2cc1)Cc1ccccc1)NCCO

InChI:

InChI=1/C18H21N3O2/c1-2-23-15-8-9-17-16(12-15)20-18(19-10-11-22)21(17)13-14-6-4-3-5-7-14/h3-9,12,22H,2,10-11,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.961 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.03974	SlogP: 3.1539	Reactive groups: 0

Topological Properties
Globularity: 0.0624463	Sterimol/B1: 2.7267	Sterimol/B2: 4.47234	Sterimol/B3: 4.81134
Sterimol/B4: 6.98846	Sterimol/L: 16.6114

Surface and Volume Properties
Accessible surface: 584.429	Positive charged surface: 403.337	Negative charged surface: 181.092	Volume: 313.75
Hydrophobic surface: 462.469	Hydrophilic surface: 121.96

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.