MMsINC Database Search


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MMsINC code: MMs01185067

Type: Neutral
Formula: C₂₀H₂₇FN₄O

SMILES:

Fc1ccc(cc1)Cn1ccnc1CN(CC1CC1)C(=O)NC(C)(C)C

InChI:

InChI=1/C20H27FN4O/c1-20(2,3)23-19(26)25(13-15-4-5-15)14-18-22-10-11-24(18)12-16-6-8-17(21)9-7-16/h6-11,15H,4-5,12-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0651 kcal/mol

Physical Properties
Molecular Weight: 358.461 g/mol	logS: -3.26951	SlogP: 4.3234	Reactive groups: 0

Topological Properties
Globularity: 0.115444	Sterimol/B1: 2.3861	Sterimol/B2: 5.62399	Sterimol/B3: 5.95479
Sterimol/B4: 6.15644	Sterimol/L: 16.6226

Surface and Volume Properties
Accessible surface: 630.376	Positive charged surface: 416.944	Negative charged surface: 213.432	Volume: 364.875
Hydrophobic surface: 490.195	Hydrophilic surface: 140.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.