MMsINC Database Search


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MMsINC code: MMs00235512

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-14-7-8-17-18(13-14)22-19(21-17)15-9-11-23(12-10-15)20(24)16-5-3-2-4-6-16/h2-8,13,15H,9-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3275 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.40677	SlogP: 3.89112	Reactive groups: 0

Topological Properties
Globularity: 0.0587608	Sterimol/B1: 3.68624	Sterimol/B2: 3.87702	Sterimol/B3: 4.11777
Sterimol/B4: 4.94906	Sterimol/L: 18.145

Surface and Volume Properties
Accessible surface: 586.467	Positive charged surface: 370.051	Negative charged surface: 216.416	Volume: 321
Hydrophobic surface: 515.669	Hydrophilic surface: 70.798

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.