MMsINC Database Search


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MMsINC code: MMs01984299

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C20H21N3O/c1-14-5-4-6-16(13-14)20(24)23-11-9-15(10-12-23)19-21-17-7-2-3-8-18(17)22-19/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)=69.929 kcal/mol

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

Topological Properties
Globularity: 0.0760989	Sterimol/B1: 2.37648	Sterimol/B2: 2.85223	Sterimol/B3: 5.2094
Sterimol/B4: 7.38827	Sterimol/L: 17.6191

Surface and Volume Properties
Accessible surface: 586.904	Positive charged surface: 370.386	Negative charged surface: 216.518	Volume: 320
Hydrophobic surface: 515.701	Hydrophilic surface: 71.203

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.