MMsINC Database Search


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MMsINC code: MMs00235436

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1c2c(nc1C1CCN(CC1)C(=O)Nc1cc(cc(c1)C)C)cccc2

InChI:

InChI=1/C21H23N3O2/c1-14-11-15(2)13-17(12-14)22-21(25)24-9-7-16(8-10-24)20-23-18-5-3-4-6-19(18)26-20/h3-6,11-13,16H,7-10H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6435 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.98818	SlogP: 4.85614	Reactive groups: 0

Topological Properties
Globularity: 0.0659839	Sterimol/B1: 2.23327	Sterimol/B2: 3.65763	Sterimol/B3: 5.20504
Sterimol/B4: 7.29636	Sterimol/L: 19.6334

Surface and Volume Properties
Accessible surface: 636.294	Positive charged surface: 419.675	Negative charged surface: 216.619	Volume: 344.625
Hydrophobic surface: 572.311	Hydrophilic surface: 63.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.