MMsINC Database Search


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MMsINC code: MMs00862773

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

Oc1c2c(c3n(c(C)c(c3c1)C(OCC)=O)-c1ccc(cc1C)C)cccc2

InChI:

InChI=1/C24H23NO3/c1-5-28-24(27)22-16(4)25(20-11-10-14(2)12-15(20)3)23-18-9-7-6-8-17(18)21(26)13-19(22)23/h6-13,26H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.917 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -6.5653	SlogP: 5.59126	Reactive groups: 0

Topological Properties
Globularity: 0.116733	Sterimol/B1: 2.75614	Sterimol/B2: 3.1835	Sterimol/B3: 5.73291
Sterimol/B4: 8.53271	Sterimol/L: 16.4599

Surface and Volume Properties
Accessible surface: 647.111	Positive charged surface: 392.934	Negative charged surface: 242.334	Volume: 369.75
Hydrophobic surface: 544.066	Hydrophilic surface: 103.045

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.