MMsINC Database Search


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MMsINC code: MMs02735028

Type: Neutral
Formula: C₂₄H₂₆N₂O

SMILES:

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

InChI:

InChI=1/C24H26N2O/c1-3-20-14-16-23(17-15-20)25-24(27)26(18-21-10-6-4-7-11-21)19(2)22-12-8-5-9-13-22/h4-17,19H,3,18H2,1-2H3,(H,25,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5525 kcal/mol

Physical Properties
Molecular Weight: 358.485 g/mol	logS: -6.17435	SlogP: 6.40617	Reactive groups: 0

Topological Properties
Globularity: 0.0848411	Sterimol/B1: 2.96052	Sterimol/B2: 4.37276	Sterimol/B3: 4.64992
Sterimol/B4: 8.94537	Sterimol/L: 16.2107

Surface and Volume Properties
Accessible surface: 629.428	Positive charged surface: 381.389	Negative charged surface: 248.039	Volume: 377.875
Hydrophobic surface: 569.095	Hydrophilic surface: 60.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.