MMsINC Database Search


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MMsINC code: MMs00367428

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1C)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H26N4O/c1-16-14-20(17-8-6-5-7-9-17)27-22(24-15-25-27)26(16)21(28)18-10-12-19(13-11-18)23(2,3)4/h5-13,15-16,20H,14H2,1-4H3/t16-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.186 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -6.80843	SlogP: 4.6995	Reactive groups: 0

Topological Properties
Globularity: 0.0843308	Sterimol/B1: 2.14822	Sterimol/B2: 3.72555	Sterimol/B3: 4.07424
Sterimol/B4: 8.31455	Sterimol/L: 17.536

Surface and Volume Properties
Accessible surface: 632.863	Positive charged surface: 417.662	Negative charged surface: 215.201	Volume: 374.125
Hydrophobic surface: 495.335	Hydrophilic surface: 137.528

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

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.