MMsINC Database Search


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MMsINC code: MMs00911218

Type: Neutral
Formula: C₂₅H₂₈N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)C(N(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C25H28N2O/c1-19(2)21-14-16-23(17-15-21)26-25(28)24(22-12-8-5-9-13-22)27(3)18-20-10-6-4-7-11-20/h4-17,19,24H,18H2,1-3H3,(H,26,28)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.638 kcal/mol

Physical Properties
Molecular Weight: 372.512 g/mol	logS: -6.52502	SlogP: 5.9837	Reactive groups: 0

Topological Properties
Globularity: 0.0842947	Sterimol/B1: 2.54032	Sterimol/B2: 5.06305	Sterimol/B3: 5.43913
Sterimol/B4: 8.47779	Sterimol/L: 17.1513

Surface and Volume Properties
Accessible surface: 690.122	Positive charged surface: 431.8	Negative charged surface: 258.322	Volume: 393.625
Hydrophobic surface: 623.486	Hydrophilic surface: 66.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00911219
CHEMDIV-ZINC03614280