MMsINC Database Search


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MMsINC code: MMs01946569

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O=C1NC(=O)N(C=2NCN(CC1=2)C(C)C)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9419 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.30325	SlogP: 1.84234	Reactive groups: 0

Topological Properties
Globularity: 0.134483	Sterimol/B1: 2.70602	Sterimol/B2: 3.0835	Sterimol/B3: 5.96646
Sterimol/B4: 7.04711	Sterimol/L: 14.7793

Surface and Volume Properties
Accessible surface: 541.957	Positive charged surface: 349.678	Negative charged surface: 192.279	Volume: 305.5
Hydrophobic surface: 372.229	Hydrophilic surface: 169.728

Pharmacophoric Properties
Hydrogen bond donors: 2	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.