MMsINC Database Search


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MMsINC code: MMs01802532

Type: Neutral
Formula: C₂₄H₂₀N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c(n(c1)CC)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C24H20N2O2/c1-2-25-15-21(19-9-5-6-10-22(19)25)20-14-23(27)26(24(20)28)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,15,20H,2,14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5291 kcal/mol

Physical Properties
Molecular Weight: 368.436 g/mol	logS: -5.99198	SlogP: 5.1279	Reactive groups: 0

Topological Properties
Globularity: 0.0654807	Sterimol/B1: 2.47925	Sterimol/B2: 3.85375	Sterimol/B3: 4.10759
Sterimol/B4: 8.38684	Sterimol/L: 17.7218

Surface and Volume Properties
Accessible surface: 623.589	Positive charged surface: 341.199	Negative charged surface: 267.232	Volume: 361.75
Hydrophobic surface: 527.722	Hydrophilic surface: 95.867

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: 0

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Ions/Tautomers related molecules: no related molecules available.