MMsINC Database Search


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MMsINC code: MMs00414882

Type: Neutral
Formula: C₁₈H₂₁FN₄O

SMILES:

Fc1ccccc1CNC(=O)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C18H21FN4O/c1-13-6-9-20-18(22-13)23-10-7-14(8-11-23)17(24)21-12-15-4-2-3-5-16(15)19/h2-6,9,14H,7-8,10-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1099 kcal/mol

Physical Properties
Molecular Weight: 328.391 g/mol	logS: -3.67459	SlogP: 2.72332	Reactive groups: 0

Topological Properties
Globularity: 0.0388188	Sterimol/B1: 2.17528	Sterimol/B2: 2.99275	Sterimol/B3: 3.82637
Sterimol/B4: 7.30744	Sterimol/L: 17.8567

Surface and Volume Properties
Accessible surface: 603.414	Positive charged surface: 420.942	Negative charged surface: 182.472	Volume: 314.75
Hydrophobic surface: 530.653	Hydrophilic surface: 72.761

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: no related molecules available.