MMsINC Database Search


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MMsINC code: MMs00179658

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(CC)c1ccccc1C1n2nc(cc2-c2c(N1)c(ccc2)C)C

InChI:

InChI=1/C20H21N3O/c1-4-24-18-11-6-5-9-16(18)20-21-19-13(2)8-7-10-15(19)17-12-14(3)22-23(17)20/h5-12,20-21H,4H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.577 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.55549	SlogP: 4.63354	Reactive groups: 0

Topological Properties
Globularity: 0.16344	Sterimol/B1: 3.0425	Sterimol/B2: 4.64261	Sterimol/B3: 5.03085
Sterimol/B4: 7.0874	Sterimol/L: 14.4312

Surface and Volume Properties
Accessible surface: 565.83	Positive charged surface: 361.298	Negative charged surface: 204.532	Volume: 323.25
Hydrophobic surface: 507.435	Hydrophilic surface: 58.395

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.