MMsINC Database Search


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MMsINC code: MMs00918109

Type: Neutral
Formula: C₂₃H₃₀N₂O

SMILES:

O=C(Nc1cccnc1)c1ccc(cc1)C1CCC(CC1)CCCCC

InChI:

InChI=1/C23H30N2O/c1-2-3-4-6-18-8-10-19(11-9-18)20-12-14-21(15-13-20)23(26)25-22-7-5-16-24-17-22/h5,7,12-19H,2-4,6,8-11H2,1H3,(H,25,26)/t18-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7807 kcal/mol

Physical Properties
Molecular Weight: 350.506 g/mol	logS: -7.62081	SlogP: 6.188	Reactive groups: 0

Topological Properties
Globularity: 0.0323986	Sterimol/B1: 2.68223	Sterimol/B2: 2.74415	Sterimol/B3: 4.72082
Sterimol/B4: 5.72788	Sterimol/L: 23.5153

Surface and Volume Properties
Accessible surface: 675.8	Positive charged surface: 491.233	Negative charged surface: 184.567	Volume: 377.125
Hydrophobic surface: 598.515	Hydrophilic surface: 77.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.