MMsINC Database Search


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MMsINC code: MMs01747588

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C1N(CC(C1)c1nc2c(n1CC)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O/c1-3-22-18-7-5-4-6-17(18)21-20(22)15-12-19(24)23(13-15)16-10-8-14(2)9-11-16/h4-11,15H,3,12-13H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6181 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.16233	SlogP: 4.15152	Reactive groups: 0

Topological Properties
Globularity: 0.0998876	Sterimol/B1: 2.5399	Sterimol/B2: 3.45114	Sterimol/B3: 5.13443
Sterimol/B4: 7.86425	Sterimol/L: 17.8421

Surface and Volume Properties
Accessible surface: 583.118	Positive charged surface: 358.739	Negative charged surface: 224.379	Volume: 323.25
Hydrophobic surface: 507.468	Hydrophilic surface: 75.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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.