MMsINC Database Search


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MMsINC code: MMs01794025

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O=C(NCCCC)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C

InChI:

InChI=1/C23H23N3O/c1-3-4-13-24-23(27)20-14-18-17-7-5-6-8-19(17)25-22(18)21(26-20)16-11-9-15(2)10-12-16/h5-12,14,25H,3-4,13H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1848 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -6.47567	SlogP: 5.22142	Reactive groups: 0

Topological Properties
Globularity: 0.0177654	Sterimol/B1: 2.67181	Sterimol/B2: 2.88381	Sterimol/B3: 6.52446
Sterimol/B4: 8.00861	Sterimol/L: 18.7141

Surface and Volume Properties
Accessible surface: 669.241	Positive charged surface: 406.636	Negative charged surface: 246.913	Volume: 364.25
Hydrophobic surface: 575.917	Hydrophilic surface: 93.324

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.