MMsINC Database Search


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MMsINC code: MMs03401997

Type: Neutral
Formula: C₂₃H₃₀N₅O+

SMILES:

O(C)c1cc2[nH]c3[n+](c2cc1)CN(N1CCC(CC1)C)CN3Cc1ccccc1

InChI:

InChI=1/C23H29N5O/c1-18-10-12-26(13-11-18)27-16-25(15-19-6-4-3-5-7-19)23-24-21-14-20(29-2)8-9-22(21)28(23)17-27/h3-9,14,18H,10-13,15-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2653 kcal/mol

Physical Properties
Molecular Weight: 392.527 g/mol	logS: -4.28466	SlogP: 3.8809	Reactive groups: 0

Topological Properties
Globularity: 0.0629712	Sterimol/B1: 2.4146	Sterimol/B2: 3.28039	Sterimol/B3: 4.02287
Sterimol/B4: 12.0693	Sterimol/L: 17.2403

Surface and Volume Properties
Accessible surface: 686.995	Positive charged surface: 503.611	Negative charged surface: 183.384	Volume: 396.625
Hydrophobic surface: 594.288	Hydrophilic surface: 92.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.