MMsINC Database Search


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MMsINC code: MMs00266543

Type: Neutral
Formula: C₂₅H₂₆N₂O

SMILES:

O=C(N1c2c(cccc2C)C(Nc2ccccc2)CC1C)c1ccccc1C

InChI:

InChI=1/C25H26N2O/c1-17-10-7-8-14-21(17)25(28)27-19(3)16-23(26-20-12-5-4-6-13-20)22-15-9-11-18(2)24(22)27/h4-15,19,23,26H,16H2,1-3H3/t19-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=242.293 kcal/mol

Physical Properties
Molecular Weight: 370.496 g/mol	logS: -6.12545	SlogP: 5.99114	Reactive groups: 0

Topological Properties
Globularity: 0.126282	Sterimol/B1: 2.0643	Sterimol/B2: 4.19945	Sterimol/B3: 5.87419
Sterimol/B4: 6.63464	Sterimol/L: 17.1542

Surface and Volume Properties
Accessible surface: 618.229	Positive charged surface: 370.171	Negative charged surface: 248.058	Volume: 376.25
Hydrophobic surface: 581.08	Hydrophilic surface: 37.149

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.