MMsINC Database Search


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MMsINC code: MMs02808632

Type: Neutral
Formula: C₂₅H₂₈N₂O

SMILES:

O=C(N1CCCCC1C)c1c2c(nc(-c3cc(ccc3C)C)c1C)cccc2

InChI:

InChI=1/C25H28N2O/c1-16-12-13-17(2)21(15-16)24-19(4)23(20-10-5-6-11-22(20)26-24)25(28)27-14-8-7-9-18(27)3/h5-6,10-13,15,18H,7-9,14H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.749 kcal/mol

Physical Properties
Molecular Weight: 372.512 g/mol	logS: -6.59841	SlogP: 5.84166	Reactive groups: 0

Topological Properties
Globularity: 0.162732	Sterimol/B1: 2.2403	Sterimol/B2: 2.60928	Sterimol/B3: 5.49297
Sterimol/B4: 9.31856	Sterimol/L: 15.2199

Surface and Volume Properties
Accessible surface: 633.466	Positive charged surface: 404.513	Negative charged surface: 224.677	Volume: 386.75
Hydrophobic surface: 588.693	Hydrophilic surface: 44.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.