MMsINC Database Search


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MMsINC code: MMs00907853

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cc(cc2)C(C)C)c(c1)C(=O)NC(CC)C

InChI:

InChI=1/C24H28N2O2/c1-6-16(4)25-24(27)21-14-23(17-7-10-19(28-5)11-8-17)26-22-12-9-18(15(2)3)13-20(21)22/h7-16H,6H2,1-5H3,(H,25,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.199 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -6.92566	SlogP: 5.5621	Reactive groups: 0

Topological Properties
Globularity: 0.0566659	Sterimol/B1: 2.11345	Sterimol/B2: 2.84215	Sterimol/B3: 5.48265
Sterimol/B4: 10.7471	Sterimol/L: 18.4819

Surface and Volume Properties
Accessible surface: 693.455	Positive charged surface: 462.065	Negative charged surface: 220.865	Volume: 389.625
Hydrophobic surface: 560.254	Hydrophilic surface: 133.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.