MMsINC Database Search


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MMsINC code: MMs00179611

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C

InChI:

InChI=1/C20H21N3O/c1-12-9-13(2)19-17(10-12)18-11-14(3)22-23(18)20(21-19)15-5-7-16(24-4)8-6-15/h5-11,20-21H,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.845 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.7022	SlogP: 4.55186	Reactive groups: 0

Topological Properties
Globularity: 0.0788792	Sterimol/B1: 2.88427	Sterimol/B2: 4.73386	Sterimol/B3: 5.17724
Sterimol/B4: 7.16811	Sterimol/L: 16.809

Surface and Volume Properties
Accessible surface: 594.962	Positive charged surface: 394.232	Negative charged surface: 200.729	Volume: 322.625
Hydrophobic surface: 564.326	Hydrophilic surface: 30.636

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.