MMsINC Database Search


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MMsINC code: MMs01158495

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1c2c(cncc2)c(cc1)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C25H22N2O2/c1-29-21-9-5-8-19(15-21)22-11-10-20(24-17-26-13-12-23(22)24)16-27-25(28)14-18-6-3-2-4-7-18/h2-13,15,17H,14,16H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.452 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.45688	SlogP: 5.03567	Reactive groups: 0

Topological Properties
Globularity: 0.0308495	Sterimol/B1: 2.57118	Sterimol/B2: 3.17871	Sterimol/B3: 4.18554
Sterimol/B4: 7.21726	Sterimol/L: 21.9593

Surface and Volume Properties
Accessible surface: 686.016	Positive charged surface: 448.769	Negative charged surface: 224.881	Volume: 385.875
Hydrophobic surface: 615.668	Hydrophilic surface: 70.348

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

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.