MMsINC Database Search


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MMsINC code: MMs02465666

Type: Neutral
Formula: C₂₄H₂₈N₂O

SMILES:

O1C2C(N(c3c(cccc3)C2(C)C)C)=CC12N(c1c(cccc1)C2(C)C)C

InChI:

InChI=1/C24H28N2O/c1-22(2)16-11-7-9-13-18(16)25(5)20-15-24(27-21(20)22)23(3,4)17-12-8-10-14-19(17)26(24)6/h7-15,21H,1-6H3/t21-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.224 kcal/mol

Physical Properties
Molecular Weight: 360.501 g/mol	logS: -5.12767	SlogP: 4.8206	Reactive groups: 0

Topological Properties
Globularity: 0.161553	Sterimol/B1: 2.11133	Sterimol/B2: 3.00409	Sterimol/B3: 5.80954
Sterimol/B4: 7.42108	Sterimol/L: 16.1215

Surface and Volume Properties
Accessible surface: 578.928	Positive charged surface: 389.654	Negative charged surface: 189.274	Volume: 372.625
Hydrophobic surface: 514.309	Hydrophilic surface: 64.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.