MMsINC Database Search


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MMsINC code: MMs02142063

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O(C)c1ccc(cc1)-c1n[nH]cc1CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H23N5O/c1-26-18-7-5-16(6-8-18)20-17(14-22-23-20)15-24-10-12-25(13-11-24)19-4-2-3-9-21-19/h2-9,14H,10-13,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.393 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -3.06164	SlogP: 3.0689	Reactive groups: 0

Topological Properties
Globularity: 0.138092	Sterimol/B1: 2.53049	Sterimol/B2: 3.76037	Sterimol/B3: 4.81112
Sterimol/B4: 10.3849	Sterimol/L: 14.9788

Surface and Volume Properties
Accessible surface: 611.062	Positive charged surface: 458.757	Negative charged surface: 152.305	Volume: 346.375
Hydrophobic surface: 490.015	Hydrophilic surface: 121.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02142064
MAYBRIDGE-ZINC00152370