MMsINC Database Search


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MMsINC code: MMs01946532

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O=C1NC(=O)N(C=2NCN(CC1=2)C(CC)C)c1ccc(cc1)C

InChI:

InChI=1/C17H22N4O2/c1-4-12(3)20-9-14-15(18-10-20)21(17(23)19-16(14)22)13-7-5-11(2)6-8-13/h5-8,12,18H,4,9-10H2,1-3H3,(H,19,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9561 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.34455	SlogP: 1.92402	Reactive groups: 0

Topological Properties
Globularity: 0.116889	Sterimol/B1: 2.03017	Sterimol/B2: 2.55012	Sterimol/B3: 5.39688
Sterimol/B4: 8.1289	Sterimol/L: 14.7972

Surface and Volume Properties
Accessible surface: 556.044	Positive charged surface: 367.103	Negative charged surface: 188.941	Volume: 306.125
Hydrophobic surface: 382.723	Hydrophilic surface: 173.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.