MMsINC Database Search


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MMsINC code: MMs01008911

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2c(cccc2C)C)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-14-11-12-19(23-13-14)25-21(17-9-4-5-10-18(17)22(25)26)24-20-15(2)7-6-8-16(20)3/h4-13,21,24H,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.517 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.37734	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.0998457	Sterimol/B1: 3.96665	Sterimol/B2: 4.20892	Sterimol/B3: 4.99342
Sterimol/B4: 6.7182	Sterimol/L: 14.604

Surface and Volume Properties
Accessible surface: 564.978	Positive charged surface: 345.723	Negative charged surface: 219.255	Volume: 341.625
Hydrophobic surface: 505.211	Hydrophilic surface: 59.767

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.