MMsINC Database Search


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MMsINC code: MMs00841896

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cc2ncn(c2cc1)-c1ccc(cc1)CC

InChI:

InChI=1/C20H21N3O2/c1-2-15-3-6-17(7-4-15)23-14-21-18-13-16(5-8-19(18)23)20(24)22-9-11-25-12-10-22/h3-8,13-14H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.612 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.84321	SlogP: 3.06027	Reactive groups: 0

Topological Properties
Globularity: 0.0404163	Sterimol/B1: 3.30195	Sterimol/B2: 3.734	Sterimol/B3: 3.94593
Sterimol/B4: 4.60883	Sterimol/L: 19.5722

Surface and Volume Properties
Accessible surface: 595.22	Positive charged surface: 412.128	Negative charged surface: 183.092	Volume: 328.625
Hydrophobic surface: 498.644	Hydrophilic surface: 96.576

Pharmacophoric Properties
Hydrogen bond donors: 0	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.