MMsINC Database Search


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MMsINC code: MMs01797221

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)cc1c(OCN(C1)c1cc(ccc1)CC)c2C

InChI:

InChI=1/C24H21NO3/c1-3-16-7-6-8-18(11-16)25-13-17-12-21-19-9-4-5-10-20(19)24(26)28-23(21)15(2)22(17)27-14-25/h4-12H,3,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.129 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -7.4412	SlogP: 5.37989	Reactive groups: 0

Topological Properties
Globularity: 0.0287107	Sterimol/B1: 2.1322	Sterimol/B2: 4.92987	Sterimol/B3: 5.32407
Sterimol/B4: 5.48299	Sterimol/L: 18.7485

Surface and Volume Properties
Accessible surface: 624.748	Positive charged surface: 374.586	Negative charged surface: 240.225	Volume: 361.5
Hydrophobic surface: 524.73	Hydrophilic surface: 100.018

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.