MMsINC Database Search


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MMsINC code: MMs02543938

Type: Neutral
Formula: C₁₈H₁₉FN₄

SMILES:

Fc1ccc(cc1)-c1nc2n(C=CC=C2)c1CN1CCNCC1

InChI:

InChI=1/C18H19FN4/c19-15-6-4-14(5-7-15)18-16(13-22-11-8-20-9-12-22)23-10-2-1-3-17(23)21-18/h1-7,10,20H,8-9,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9477 kcal/mol

Physical Properties
Molecular Weight: 310.376 g/mol	logS: -3.24603	SlogP: 2.8583	Reactive groups: 0

Topological Properties
Globularity: 0.116956	Sterimol/B1: 3.19698	Sterimol/B2: 3.19937	Sterimol/B3: 3.87016
Sterimol/B4: 8.5292	Sterimol/L: 14.0096

Surface and Volume Properties
Accessible surface: 524.485	Positive charged surface: 342.165	Negative charged surface: 182.32	Volume: 302.125
Hydrophobic surface: 470.226	Hydrophilic surface: 54.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02543941
OAKWOOD-ZINC02510952