MMsINC Database Search


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MMsINC code: MMs00068700

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)C(C)(C)C

InChI:

InChI=1/C21H26N2O/c1-15-14-18(22-16-10-6-5-7-11-16)17-12-8-9-13-19(17)23(15)20(24)21(2,3)4/h5-13,15,18,22H,14H2,1-4H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=276.227 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -4.33583	SlogP: 5.1066	Reactive groups: 0

Topological Properties
Globularity: 0.0863446	Sterimol/B1: 2.41427	Sterimol/B2: 3.58519	Sterimol/B3: 3.77277
Sterimol/B4: 8.37326	Sterimol/L: 15.554

Surface and Volume Properties
Accessible surface: 557.72	Positive charged surface: 349.097	Negative charged surface: 208.623	Volume: 331.375
Hydrophobic surface: 458.722	Hydrophilic surface: 98.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.